1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine

C16H19F2N2O6S- — CID 118232721

IUPAC1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine
SMILESCC(=O)N1CCC(OCC(=O)O)(c2cc(F)c(CNS(=O)[O-])cc2F)CC1
InChIInChI=1S/C16H20F2N2O6S/c1-10(21)20-4-2-16(3-5-20,26-9-15(22)23)12-7-13(17)11(6-14(12)18)8-19-27(24)25/h6-7,19H,2-5,8-9H2,1H3,(H,22,23)(H,24,25)/p-1
InChIKeyRVIPQGXRAVPIKS-UHFFFAOYSA-M
MW405.40 g/mol
LogP0.79
Rot. Bonds7

About 1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine

1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine (PubChem CID 118232721) has the molecular formula C16H19F2N2O6S- and a molecular weight of 405.40 g/mol. Its IUPAC name is 1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine.

Molecular Properties

Compound Name1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine
PubChem CID118232721
Molecular FormulaC16H19F2N2O6S-
Molecular Weight405.40 g/mol
Exact Mass405.09
IUPAC Name1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine
SMILESCC(=O)N1CCC(OCC(=O)O)(c2cc(F)c(CNS(=O)[O-])cc2F)CC1
InChIInChI=1S/C16H20F2N2O6S/c1-10(21)20-4-2-16(3-5-20,26-9-15(22)23)12-7-13(17)11(6-14(12)18)8-19-27(24)25/h6-7,19H,2-5,8-9H2,1H3,(H,22,23)(H,24,25)/p-1
InChIKeyRVIPQGXRAVPIKS-UHFFFAOYSA-M
XLogP0.79
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine?
The IUPAC name of 1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine (CID 118232721) is 1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine.
What is the SMILES notation for 1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine?
The canonical SMILES for 1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine is CC(=O)N1CCC(OCC(=O)O)(c2cc(F)c(CNS(=O)[O-])cc2F)CC1.
What is the InChIKey of 1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine?
The InChIKey is RVIPQGXRAVPIKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20F2N2O6S/c1-10(21)20-4-2-16(3-5-20,26-9-15(22)23)12-7-13(17)11(6-14(12)18)8-19-27(24)25/h6-7,19H,2-5,8-9H2,1H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of 1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine?
1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine has a molecular weight of 405.40 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine is sourced from PubChem (CID 118232721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).